2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide

C25H25N5O2S — CID 58765487

IUPAC2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c2ccccc2C)c1
InChIInChI=1S/C25H25N5O2S/c1-16-8-5-6-11-21(16)30(15-19-9-7-10-20(13-19)32-4)24(31)22-14-26-25(33-22)29-23-12-17(2)27-18(3)28-23/h5-14H,15H2,1-4H3,(H,26,27,28,29)
InChIKeyPPYYDLYLBZVJAX-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.46
Rot. Bonds7

About 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide

2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 58765487) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID58765487
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c2ccccc2C)c1
InChIInChI=1S/C25H25N5O2S/c1-16-8-5-6-11-21(16)30(15-19-9-7-10-20(13-19)32-4)24(31)22-14-26-25(33-22)29-23-12-17(2)27-18(3)28-23/h5-14H,15H2,1-4H3,(H,26,27,28,29)
InChIKeyPPYYDLYLBZVJAX-UHFFFAOYSA-N
XLogP5.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide (CID 58765487) is 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide is COc1cccc(CN(C(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c2ccccc2C)c1.
What is the InChIKey of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is PPYYDLYLBZVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-8-5-6-11-21(16)30(15-19-9-7-10-20(13-19)32-4)24(31)22-14-26-25(33-22)29-23-12-17(2)27-18(3)28-23/h5-14H,15H2,1-4H3,(H,26,27,28,29).
What are the key properties of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58765487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).